CID 14598429

Dtxsid00869174

Structural Information

Molecular Formula
C20H10Br4O5
SMILES
C1=CC=C(C(=C1)C2C3=CC(=C(C(=C3OC4=C(C(=C(C=C24)Br)O)Br)Br)O)Br)C(=O)O
InChI
InChI=1S/C20H10Br4O5/c21-11-5-9-13(7-3-1-2-4-8(7)20(27)28)10-6-12(22)17(26)15(24)19(10)29-18(9)14(23)16(11)25/h1-6,13,25-26H,(H,27,28)
InChIKey
XAWMDMJHGFRFOV-UHFFFAOYSA-N
Compound name
2-(2,4,5,7-tetrabromo-3,6-dihydroxy-9H-xanthen-9-yl)benzoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

5
Patents

645.7262 Da
Monoisotopic Mass

6.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 646.73348 175.4
[M+Na]+ 668.71542 178.5
[M-H]- 644.71892 179.2
[M+NH4]+ 663.76002 181.5
[M+K]+ 684.68936 168.6
[M+H-H2O]+ 628.72346 192.2
[M+HCOO]- 690.72440 176.9
[M+CH3COO]- 704.74005 180.3
[M+Na-2H]- 666.70087 175.0
[M]+ 645.72565 213.3
[M]- 645.72675 213.3
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

patents stripe